Derivation of interpretative models for long range electron transfer from constrained density functional theory

Journal of Molecular Structure: THEOCHEM

Volumn 943, Issue 1-3, 2010, Pages 115-120

  de la Lande, Aurélien ^a   Salahub, Dennis R ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

Constrained density functional theory; Electron transfer; Marcus theory; Pathway model

Indexed keywords

EID: 76349090204     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2009.11.012     Document Type: Article

References (41)

1. See for instance the special issue of the Proceeding of the National Academy of Science, introduced by H.B. Gray, J. Halpern, Proc. Natl. Acad. Sci. 102 (2005) 3533.
2. Lane N. Power, Sex, Suicide: Mitochondria and the Meaning of Life (2006), Oxford University Press, New York, USA
3. Gray H.B., and Winkler J.R. Quat. Rev. Biophys. 36 (2003) 341
4. Marcus R.A., and Sutin N. Biochim. Biphys. Acta 811 (1985) 265
5. Sumi H., and Marcus R.A. J. Chem. Phys. 84 (1986) 4894
6. Zener C. Proc. R. Soc. Lond. A 137 (1932) 696
7. Miyashita O., Okamura M.Y., and Onuchic J.N. J. Phys. Chem. B 107 (2003) 1230
8. Blumberger J. Phys. Chem. Chem. Phys. 10 (2008) 5651
9. Ruiz E., Salahub D.R., and Vela A. J. Am. Chem. Soc. 117 (1995) 1141
10. Casida M.E., Gutierrez F., Guan J.G., Gaddea F.X., Salahub D.R., and Daudey J.P. J. Chem. Phys. 113 (2000) 7062
11. Prytkova P.R., Kurnikov I.V., and Beratan D.N. J. Phys. Chem. B 109 (2005) 1628
12. Migliore A., Corni S., Di Felice R., and Molinari E. J. Chem. Phys. 124 (2006) 064501
13. Migliore A., Corni S., Di Felice R., and Molinari E. J. Phys. Chem. B 111 (2007) 3774
14. Newton M.D. Chem. Rev. 91 (1991) 767
15. Stuchebrukhov A.A. Theor. Chem. Acc. 110 (2003) 291
16. Wu Q., and Van Voorhis T. Phys. Rev. A 72 (2005) 024502
17. Wu Q., and Van Voorhis T. J. Chem. Theory Comput. 2 (2006) 765
18. Wu Q., and Van Voorhis T. J. Chem. Phys. 125 (2006) 164105
19. Oberhofer H., and Blumberger J. J. Chem. Phys. 131 (2009) 064101
20. deMon2k, Andreas M. Köster, Patrizia Calaminici, Mark E. Casida, Roberto Flores-Moreno, Gerald Geudtner, Annick Goursot, Thomas Heine, Andrei Ipatov, Florian Janetzko, Jorge M. del Campo, Serguei Patchkovskii, J. Ulises Reveles, Dennis R. Salahub, Alberto Vela, deMon developers, 2006.
21. Köster A.M. J. Chem. Phys. 118 (2003) 9943
22. Köster A.M., Reveles J.U., and Del Campo J.M. J. Chem. Phys. 121 (2004) 3417
23. Lin J., Balabin I.A., and Beratan D.N. Science 310 (2005) 1311
24. Pritkova T.R., Kurnikov I.V., and Beratan D.N. Science 315 (2007) 622
25. D.N. Beratan, S.S. Skourtis, I.A. Balabin, A. Balaeff, S. Keinan, R. Venkatramani, D. Xiao, Acc. Chem. Res. ASAP, doi: 10.1021/ar900123t.
26. de la Lande A., Martí S., Parisel O., and Moliner V. J. Am. Chem. Soc. 129 (2007) 11700
27. Balabin I.A., Beratan D.N., and Skourtis S.S. Phys. Rev. Lett. 101 (2008) 158102
28. Page C.C., Moser M.C., Chen X., and Dutton P.L. Nature 402 (1999) 42
29. Beratan D.N., Onuchic J.N., Winkler J.R., and Gray H.B. Science 258 (1992) 1740
30. Dijkstra E.J. Num. Math. 1 (1959) 269
31. Jasaitis A., Johansson M.P., Wikström M., Vos M.H., and Verkhovsky M. Proc. Natl. Acad. Soc. 104 (2007) 20811
32. Beratan D.N., and Balabin I.A. Proc. Natl. Acad. Soc. 105 (2008) 403
33. Throughout the text we will only consider charge constraints to simplify the text. However in any case the constraint may apply to a spin density.
34. Becke A.D. J. Chem. Phys. 88 (1988) 2547
35. Saunders V.R., and Hillier I.H. Int. J. Quant. Chem. 7 (1973) 699
36. Pulay P. Chem. Phys. Lett. 73 (1980) 393
37. Köster A.M., del Campo J.M., Janetzko F., and Zuniga-Gutierrez B. J. Chem. Phys. 130 (2009) 114106
38. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865-3868
39. Krishnam R., Binkley J.S., Seeger R., and Pople J.A. J. Chem. Phys. 72 (1980) 650
40. Larsson S. J. Am. Chem. Soc. 103 (1981) 4034
41. A. de la Lande, N. Babcock, J. Rezac, B.C. Sanders, D.R. Salahub, submitted for publication.